2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid

C28H27F2NO4 — CID 125012190

IUPAC2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
SMILESC[C@@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CCc3ccc(F)cc3)CC(=O)O)ccc2O1
InChIInChI=1S/C28H27F2NO4/c1-28(16-21-4-2-3-5-24(21)30)17-22-14-20(8-11-25(22)35-28)15-26(32)31(18-27(33)34)13-12-19-6-9-23(29)10-7-19/h2-11,14H,12-13,15-18H2,1H3,(H,33,34)/t28-/m1/s1
InChIKeyVVRBXZSDERTDNI-MUUNZHRXSA-N
MW479.52 g/mol
LogP4.60
Rot. Bonds9

About 2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid

2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (PubChem CID 125012190) has the molecular formula C28H27F2NO4 and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
PubChem CID125012190
Molecular FormulaC28H27F2NO4
Molecular Weight479.52 g/mol
Exact Mass479.19
IUPAC Name2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
SMILESC[C@@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CCc3ccc(F)cc3)CC(=O)O)ccc2O1
InChIInChI=1S/C28H27F2NO4/c1-28(16-21-4-2-3-5-24(21)30)17-22-14-20(8-11-25(22)35-28)15-26(32)31(18-27(33)34)13-12-19-6-9-23(29)10-7-19/h2-11,14H,12-13,15-18H2,1H3,(H,33,34)/t28-/m1/s1
InChIKeyVVRBXZSDERTDNI-MUUNZHRXSA-N
XLogP4.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (CID 125012190) is 2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is C[C@@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CCc3ccc(F)cc3)CC(=O)O)ccc2O1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid?
The InChIKey is VVRBXZSDERTDNI-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27F2NO4/c1-28(16-21-4-2-3-5-24(21)30)17-22-14-20(8-11-25(22)35-28)15-26(32)31(18-27(33)34)13-12-19-6-9-23(29)10-7-19/h2-11,14H,12-13,15-18H2,1H3,(H,33,34)/t28-/m1/s1.
What are the key properties of 2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid?
2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid has a molecular weight of 479.52 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 125012190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).